4-(aminomethyl)-1-benzylpyrrolidin-2-one hydrochloride

• ChemBase ID: 244174
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)CC(C1)CN)Cc1ccccc1.Cl
• Canonical SMILES: NCC1CN(C(=O)C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
• InChIKey: KUXPUFAJKYNPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-benzylpyrrolidin-2-one hydrochloride
• IUPAC Traditional name: nebracetam hydrochloride
• Synonyms: 4-(aminomethyl)-1-benzylpyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743242
• PubChem SID: 164300084
• PubChem CID: 71757437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7770085
• LogD (pH = 7.4): -2.0526738
• Log P: 0.23150903
• Molar Refractivity: 59.7262 cm^3
• Polarizability: 23.383308 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -0.327

Product Information

• Purity: 95%